CID 54497946

1,2-dimethylcyclobutane-1-carboxylic acid

Structural Information

Molecular Formula
C7H12O2
SMILES
CC1CCC1(C)C(=O)O
InChI
InChI=1S/C7H12O2/c1-5-3-4-7(5,2)6(8)9/h5H,3-4H2,1-2H3,(H,8,9)
InChIKey
YAKYFHIXINPZJF-UHFFFAOYSA-N
Compound name
1,2-dimethylcyclobutane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

49
Patents

128.08372 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.09100 126.3
[M+Na]+ 151.07294 132.8
[M-H]- 127.07644 129.2
[M+NH4]+ 146.11754 143.4
[M+K]+ 167.04688 135.2
[M+H-H2O]+ 111.08098 118.4
[M+HCOO]- 173.08192 146.3
[M+CH3COO]- 187.09757 173.8
[M+Na-2H]- 149.05839 131.3
[M]+ 128.08317 134.1
[M]- 128.08427 134.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe